[gmx-users] Low cpu utilization

[Mahmood Naderan]

it is interesting for me that I specified Verlet, but the log warns about
group.

mahmood at cluster:LPN$ grep -r cut-off .
./mdout.mdp:; cut-off scheme (group: using charge groups, Verlet: particle
based cut-offs)
./mdout.mdp:; nblist cut-off
./mdout.mdp:; long-range cut-off for switched potentials
./mdout.mdp:; cut-off lengths
./mdout.mdp:; Extension of the potential lookup tables beyond the cut-off
mahmood at cluster:LPN$ grep -r Verlet .
./mdout.mdp:; cut-off scheme (group: using charge groups, Verlet: particle
based cut-offs)
./mdout.mdp:cutoff-scheme            = Verlet
./mdout.mdp:; Allowed energy drift due to the Verlet buffer in kJ/mol/ps
per atom,
./mdout.mdp:coulomb-modifier         = Potential-shift-Verlet
./mdout.mdp:vdw-modifier             = Potential-shift-Verlet




Regards,
Mahmood